(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C18H26ClN3S — CID 120770225

IUPAC(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCC(C)(C)c1nc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cs1.Cl
InChIInChI=1S/C18H25N3S.ClH/c1-18(2,3)17-20-14(12-22-17)9-21-10-15(16(19)11-21)13-7-5-4-6-8-13;/h4-8,12,15-16H,9-11,19H2,1-3H3;1H/t15-,16+;/m0./s1
InChIKeyPLBTZJCMFJDJMB-IDVLALEDSA-N
MW351.95 g/mol
LogP3.79
Rot. Bonds3

About (3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120770225) has the molecular formula C18H26ClN3S and a molecular weight of 351.95 g/mol. Its IUPAC name is (3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120770225
Molecular FormulaC18H26ClN3S
Molecular Weight351.95 g/mol
Exact Mass351.15
IUPAC Name(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCC(C)(C)c1nc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cs1.Cl
InChIInChI=1S/C18H25N3S.ClH/c1-18(2,3)17-20-14(12-22-17)9-21-10-15(16(19)11-21)13-7-5-4-6-8-13;/h4-8,12,15-16H,9-11,19H2,1-3H3;1H/t15-,16+;/m0./s1
InChIKeyPLBTZJCMFJDJMB-IDVLALEDSA-N
XLogP3.79
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.95
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 120761556
(3S,4R)-1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761907
(3S,4R)-4-phenyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770213
(3S,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769889
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120760388
(3S,4R)-4-phenyl-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 120769866
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760389
(3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770405
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758662
(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770420
[(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758737

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120770225) is (3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is CC(C)(C)c1nc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cs1.Cl.
What is the InChIKey of (3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is PLBTZJCMFJDJMB-IDVLALEDSA-N. The full InChI is InChI=1S/C18H25N3S.ClH/c1-18(2,3)17-20-14(12-22-17)9-21-10-15(16(19)11-21)13-7-5-4-6-8-13;/h4-8,12,15-16H,9-11,19H2,1-3H3;1H/t15-,16+;/m0./s1.
What are the key properties of (3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 351.95 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120770225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).